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Chin. Phys. B, 2014, Vol. 23(2): 023302    DOI: 10.1088/1674-1056/23/2/023302
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

High-pressure-activated carbon tetrachloride decomposition

Chen Yuan-Zheng (陈元正)a b, Zhou Mi (周密)a b, Sun Mei-Jiao (孙美娇)a, Li Zuo-Wei (里佐威)a, Sun Cheng-Lin (孙成林)a
a College of Physics, Jilin University, Changchun 130012, China;
b State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
Abstract  The pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has aroused many theoretical and experimental studies. Here, using a newly developed particle swarm optimization algorithm, we investigate the high-pressure-induced molecular dissociation. The results show that the carbon tetrachloride (CCl4) is unstable and dissociates into C2Cl6 and Cl2 under approximately 120 GPa and more. The dissociation is confirmed by the lattice dynamic calculations and electronic structure of the Pa3 structure with pressure evolution. The dissociation pressure is far larger than that in the case of high temperature, indicating that the temperature effectively reduces the activation barrier of the dissociation reaction of CCl4. This research improves the understanding of the dissociation reactions of CCl4 and other halogen compounds under high pressures.
Keywords:  crystal structure prediction      decomposition      carbon tetrachloride      high pressure  
Received:  31 March 2013      Revised:  11 July 2013      Accepted manuscript online: 
PACS:  33.15.-e (Properties of molecules)  
  33.15.Fm (Bond strengths, dissociation energies)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974067 and 11104107), the Program of the Science and Technology Department of Jilin Province, China (Grant Nos. 20090534 and 20101508), and the China Postdoctoral Science Foundation (Grant No. 20110491320).
Corresponding Authors:  Sun Cheng-Lin     E-mail:  chenglin@jlu.edu.cn
About author:  33.15.-e; 33.15.Fm

Cite this article: 

Chen Yuan-Zheng (陈元正), Zhou Mi (周密), Sun Mei-Jiao (孙美娇), Li Zuo-Wei (里佐威), Sun Cheng-Lin (孙成林) High-pressure-activated carbon tetrachloride decomposition 2014 Chin. Phys. B 23 023302

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